CID 493652

Benzyl hydroxy-bis(1-hydroxyethyl)-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino][?]carboxylate

Structural Information

Molecular Formula
C64H76N8O14
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)C5CN(CN5C(=O)C(NC(=O)C(NC(=O)C6C[C@H](CN6C(=O)C(NC4=O)C(C)O)O)CCC7=CC=C(C=C7)O)C(C)O)C(=O)OCC8=CC=CC=C8
InChI
InChI=1S/C64H76N8O14/c1-4-5-9-33-85-50-29-25-46(26-30-50)44-19-17-43(18-20-44)45-21-23-47(24-22-45)57(77)66-51-13-10-32-65-60(80)54-36-70(64(84)86-37-42-11-7-6-8-12-42)38-72(54)63(83)56(40(3)74)69-59(79)52(31-16-41-14-27-48(75)28-15-41)67-61(81)53-34-49(76)35-71(53)62(82)55(39(2)73)68-58(51)78/h6-8,11-12,14-15,17-30,39-40,49,51-56,73-76H,4-5,9-10,13,16,31-38H2,1-3H3,(H,65,80)(H,66,77)(H,67,81)(H,68,78)(H,69,79)/t39?,40?,49-,51+,52?,53?,54?,55?,56?/m1/s1
InChIKey
DDDXLVFOBZRAFK-OFHFWHTMSA-N
Compound name
benzyl (11R,18S)-11-hydroxy-3,15-bis(1-hydroxyethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22,26-heptazatricyclo[22.3.0.09,13]heptacosane-26-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1180.5481 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1181.5554 302.0
[M+Na]+ 1203.5373 309.6
[M-H]- 1179.5408 296.9
[M+NH4]+ 1198.5819 302.0
[M+K]+ 1219.5113 290.7
[M+H-H2O]+ 1163.5454 270.0
[M+HCOO]- 1225.5463 302.1
[M+CH3COO]- 1239.5620 304.0
[M+Na-2H]- 1201.5228 305.1
[M]+ 1180.5476 322.9
[M]- 1180.5486 322.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.